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global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
LXZ LXZ '2-(acetylamino)-2-deoxy-alpha-D-idop' pyranose 30 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LXZ
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
LXZ C1 C CH1 0.000 0.000 0.000 0.000
LXZ H1 H H 0.000 0.391 -0.206 -1.006
LXZ O1 O OH1 0.000 0.865 0.922 0.668
LXZ HO1 H H 0.000 1.750 0.540 0.738
LXZ O5 O O2 0.000 -0.064 -1.217 0.744
LXZ C5 C CH1 0.000 -0.537 -1.058 2.084
LXZ H5 H H 0.000 0.121 -0.364 2.624
LXZ C6 C CH2 0.000 -0.538 -2.416 2.791
LXZ H6 H H 0.000 -1.120 -3.131 2.206
LXZ H6A H H 0.000 -0.983 -2.310 3.782
LXZ O6 O OH1 0.000 0.806 -2.885 2.918
LXZ HO6 H H 0.000 0.806 -3.743 3.365
LXZ C4 C CH1 0.000 -1.962 -0.497 2.057
LXZ H4 H H 0.000 -2.312 -0.333 3.086
LXZ O4 O OH1 0.000 -2.828 -1.424 1.400
LXZ HO4 H H 0.000 -2.826 -2.263 1.882
LXZ C3 C CH1 0.000 -1.964 0.833 1.296
LXZ H3 H H 0.000 -2.992 1.215 1.225
LXZ O3 O OH1 0.000 -1.148 1.780 1.988
LXZ HO3 H H 0.000 -1.504 1.923 2.875
LXZ C2 C CH1 0.000 -1.402 0.604 -0.111
LXZ H2 H H 0.000 -1.348 1.563 -0.646
LXZ N2 N NH1 0.000 -2.275 -0.316 -0.842
LXZ HN2 H H 0.000 -2.074 -1.306 -0.849
LXZ C7 C C 0.000 -3.349 0.157 -1.506
LXZ C8 C CH3 0.000 -4.246 -0.790 -2.259
LXZ H8B H H 0.000 -3.686 -1.292 -3.005
LXZ H8A H H 0.000 -4.654 -1.501 -1.587
LXZ H8 H H 0.000 -5.032 -0.246 -2.716
LXZ O7 O O 0.000 -3.591 1.345 -1.497
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
LXZ C1 n/a O5 START
LXZ H1 C1 . .
LXZ O1 C1 HO1 .
LXZ HO1 O1 . .
LXZ O5 C1 . END
LXZ C5 O5 C4 .
LXZ H5 C5 . .
LXZ C6 C5 O6 .
LXZ H6 C6 . .
LXZ H6A C6 . .
LXZ O6 C6 HO6 .
LXZ HO6 O6 . .
LXZ C4 C5 C3 .
LXZ H4 C4 . .
LXZ O4 C4 HO4 .
LXZ HO4 O4 . .
LXZ C3 C4 C2 .
LXZ H3 C3 . .
LXZ O3 C3 HO3 .
LXZ HO3 O3 . .
LXZ C2 C3 N2 .
LXZ H2 C2 . .
LXZ N2 C2 C7 .
LXZ HN2 N2 . .
LXZ C7 N2 O7 .
LXZ C8 C7 H8 .
LXZ H8B C8 . .
LXZ H8A C8 . .
LXZ H8 C8 . .
LXZ O7 C7 . .
LXZ C1 C2 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
LXZ O1 C1 single 1.432 0.020
LXZ HO1 O1 single 0.967 0.020
LXZ C1 C2 single 1.524 0.020
LXZ O5 C1 single 1.426 0.020
LXZ H1 C1 single 1.099 0.020
LXZ N2 C2 single 1.450 0.020
LXZ C2 C3 single 1.524 0.020
LXZ H2 C2 single 1.099 0.020
LXZ O3 C3 single 1.432 0.020
LXZ C3 C4 single 1.524 0.020
LXZ H3 C3 single 1.099 0.020
LXZ O4 C4 single 1.432 0.020
LXZ C4 C5 single 1.524 0.020
LXZ H4 C4 single 1.099 0.020
LXZ C5 O5 single 1.426 0.020
LXZ C6 C5 single 1.524 0.020
LXZ H5 C5 single 1.099 0.020
LXZ O6 C6 single 1.432 0.020
LXZ H6 C6 single 1.092 0.020
LXZ H6A C6 single 1.092 0.020
LXZ C8 C7 single 1.500 0.020
LXZ O7 C7 double 1.220 0.020
LXZ C7 N2 single 1.330 0.020
LXZ H8 C8 single 1.059 0.020
LXZ H8A C8 single 1.059 0.020
LXZ H8B C8 single 1.059 0.020
LXZ HN2 N2 single 1.010 0.020
LXZ HO3 O3 single 0.967 0.020
LXZ HO4 O4 single 0.967 0.020
LXZ HO6 O6 single 0.967 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
LXZ H1 C1 O1 109.470 3.000
LXZ H1 C1 O5 109.470 3.000
LXZ O1 C1 O5 109.470 3.000
LXZ H1 C1 C2 108.340 3.000
LXZ O1 C1 C2 109.470 3.000
LXZ O5 C1 C2 109.470 3.000
LXZ C1 O1 HO1 109.470 3.000
LXZ C1 O5 C5 111.800 3.000
LXZ O5 C5 H5 109.470 3.000
LXZ O5 C5 C6 109.470 3.000
LXZ O5 C5 C4 109.470 3.000
LXZ H5 C5 C6 108.340 3.000
LXZ H5 C5 C4 108.340 3.000
LXZ C6 C5 C4 111.000 3.000
LXZ C5 C6 H6 109.470 3.000
LXZ C5 C6 H6A 109.470 3.000
LXZ C5 C6 O6 109.470 3.000
LXZ H6 C6 H6A 107.900 3.000
LXZ H6 C6 O6 109.470 3.000
LXZ H6A C6 O6 109.470 3.000
LXZ C6 O6 HO6 109.470 3.000
LXZ C5 C4 H4 108.340 3.000
LXZ C5 C4 O4 109.470 3.000
LXZ C5 C4 C3 111.000 3.000
LXZ H4 C4 O4 109.470 3.000
LXZ H4 C4 C3 108.340 3.000
LXZ O4 C4 C3 109.470 3.000
LXZ C4 O4 HO4 109.470 3.000
LXZ C4 C3 H3 108.340 3.000
LXZ C4 C3 O3 109.470 3.000
LXZ C4 C3 C2 111.000 3.000
LXZ H3 C3 O3 109.470 3.000
LXZ H3 C3 C2 108.340 3.000
LXZ O3 C3 C2 109.470 3.000
LXZ C3 O3 HO3 109.470 3.000
LXZ C3 C2 H2 108.340 3.000
LXZ C3 C2 N2 110.000 3.000
LXZ C3 C2 C1 111.000 3.000
LXZ H2 C2 N2 108.550 3.000
LXZ H2 C2 C1 108.340 3.000
LXZ N2 C2 C1 110.000 3.000
LXZ C2 N2 HN2 118.500 3.000
LXZ C2 N2 C7 121.500 3.000
LXZ HN2 N2 C7 120.000 3.000
LXZ N2 C7 C8 116.500 3.000
LXZ N2 C7 O7 123.000 3.000
LXZ C8 C7 O7 123.000 3.000
LXZ C7 C8 H8B 109.470 3.000
LXZ C7 C8 H8A 109.470 3.000
LXZ C7 C8 H8 109.470 3.000
LXZ H8B C8 H8A 109.470 3.000
LXZ H8B C8 H8 109.470 3.000
LXZ H8A C8 H8 109.470 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
LXZ var_1 O5 C1 O1 HO1 60.041 20.000 1
LXZ var_2 C1 O5 C5 C4 60.000 20.000 1
LXZ var_3 O5 C5 C6 O6 65.046 20.000 3
LXZ var_4 C5 C6 O6 HO6 -179.987 20.000 1
LXZ var_5 O5 C5 C4 C3 -60.000 20.000 3
LXZ var_6 C5 C4 O4 HO4 60.415 20.000 1
LXZ var_7 C5 C4 C3 C2 60.000 20.000 3
LXZ var_8 C4 C3 O3 HO3 -60.483 20.000 1
LXZ var_9 C4 C3 C2 N2 60.000 20.000 3
LXZ var_10 C3 C2 C1 O5 60.000 20.000 3
LXZ var_11 C3 C2 N2 C7 85.873 20.000 3
LXZ CONST_1 C2 N2 C7 O7 0.000 0.000 0
LXZ var_12 N2 C7 C8 H8 179.982 20.000 1
LXZ var_1 C5 O5 C1 C2 -60.000 20.000 1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
LXZ chir_01 C1 O1 C2 O5 positiv
LXZ chir_02 C2 C1 C3 N2 positiv
LXZ chir_03 C3 C2 C4 O3 negativ
LXZ chir_04 C4 C3 C5 O4 positiv
LXZ chir_05 C5 C4 C6 O5 negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
LXZ plan-1 C7 0.020
LXZ plan-1 C8 0.020
LXZ plan-1 N2 0.020
LXZ plan-1 O7 0.020
LXZ plan-1 HN2 0.020
LXZ plan-2 N2 0.020
LXZ plan-2 C2 0.020
LXZ plan-2 C7 0.020
LXZ plan-2 HN2 0.020
# ------------------------------------------------------
|
